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[2,14-Diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-9-methylidene-12-(2-methylpropanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-15-yl] 3-methylbutanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a77df3ca-27be-4199-8b91-8dc76e63044c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-9-methylidene-12-(2-methylpropanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-15-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H55ClO14/c1-17(2)14-25(42)51-28-31(48-22(9)40)36(11)24(50-34(44)19(5)6)13-12-20(7)27(39)30-38(46,21(8)35(45)53-30)33(49-23(10)41)29(36)37(16-47-37)32(28)52-26(43)15-18(3)4/h17-19,21,24,27-33,46H,7,12-16H2,1-6,8-11H3
InChI Key BTRVIPRZUXBVNW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H55ClO14
Molecular Weight 771.30 g/mol
Exact Mass 770.3280341 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,14-Diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-9-methylidene-12-(2-methylpropanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-15-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 - 0.8399 83.99%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7269 72.69%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.7983 79.83%
OATP1B3 inhibitior + 0.8524 85.24%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9316 93.16%
P-glycoprotein inhibitior + 0.7965 79.65%
P-glycoprotein substrate + 0.6137 61.37%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8703 87.03%
CYP3A4 inhibition - 0.7746 77.46%
CYP2C9 inhibition - 0.7423 74.23%
CYP2C19 inhibition - 0.7957 79.57%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.7233 72.33%
CYP2C8 inhibition + 0.6232 62.32%
CYP inhibitory promiscuity - 0.8713 87.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8182 81.82%
Carcinogenicity (trinary) Danger 0.4409 44.09%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.6206 62.06%
Skin corrosion - 0.8499 84.99%
Ames mutagenesis - 0.6137 61.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5140 51.40%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5015 50.15%
skin sensitisation - 0.7561 75.61%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.7083 70.83%
Acute Oral Toxicity (c) III 0.6063 60.63%
Estrogen receptor binding + 0.7342 73.42%
Androgen receptor binding + 0.7052 70.52%
Thyroid receptor binding + 0.5184 51.84%
Glucocorticoid receptor binding + 0.7352 73.52%
Aromatase binding + 0.6731 67.31%
PPAR gamma + 0.7275 72.75%
Honey bee toxicity - 0.6355 63.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9893 98.93%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.82% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.62% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.27% 96.47%
CHEMBL2581 P07339 Cathepsin D 91.25% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.85% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.83% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.68% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.72% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.23% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.87% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.68% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.44% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.98% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.72% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.39% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.05% 95.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.80% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.47% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.66% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.66% 82.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.29% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.63% 95.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.92% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.73% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.54% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.35% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74342623
LOTUS LTS0213438
wikiData Q104945821